2-Bromo-5-(trifluoromethoxy)pyridine

Introduction

CAS No. :	888327-36-4	MDL No. :	MFCD10698596
Formula :	C6H3BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKXYQQVLVNEAFB-UHFFFAOYSA-N
M.W :	241.99	Pubchem ID :	45789627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.62
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0754 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.156 mg/ml ; 0.000644 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0748 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P333+P313-P405-P501	UN#:	2810
Hazard Statements:	H317-H301	Packing Group:	Ⅲ
GHS Pictogram:

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